logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC06696838

 MMsINC code: MMs01188724
Type: Neutral
Formula: C21H22FN3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1ccccc1)C(C)C
InChI:   InChI=1/C21H22FN3O/c1-16(2)25(21(26)18-10-6-7-11-19(18)22)15-20-23-12-13-24(20)14-17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=89.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.425 g/mol  logS: -4.24027  SlogP: 4.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181951  Sterimol/B1: 3.129  Sterimol/B2: 3.82456  Sterimol/B3: 4.87428
  Sterimol/B4: 7.42883  Sterimol/L: 16.2272 
 
 Surface and Volume Properties
  Accessible surface: 590.763  Positive charged surface: 355.115  Negative charged surface: 235.648  Volume: 346.25
  Hydrophobic surface: 514.222  Hydrophilic surface: 76.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.